1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C17H17BrN4O2 — CID 140719218

IUPAC1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H17BrN4O2/c1-3-12-7-4-5-10-16(12)24-11-13-14(18)8-6-9-15(13)22-17(23)21(2)19-20-22/h4-10H,3,11H2,1-2H3
InChIKeyRSTGWTKIXVTLDC-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.87
Rot. Bonds5

About 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140719218) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140719218
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H17BrN4O2/c1-3-12-7-4-5-10-16(12)24-11-13-14(18)8-6-9-15(13)22-17(23)21(2)19-20-22/h4-10H,3,11H2,1-2H3
InChIKeyRSTGWTKIXVTLDC-UHFFFAOYSA-N
XLogP2.87
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707178
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 140723892
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140719218) is 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCc1ccccc1OCc1c(Br)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RSTGWTKIXVTLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-3-12-7-4-5-10-16(12)24-11-13-14(18)8-6-9-15(13)22-17(23)21(2)19-20-22/h4-10H,3,11H2,1-2H3.
What are the key properties of 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 389.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140719218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).